Public development project of the LAMMPS MD software package
翻译 - LAMMPS MD软件包的公共开发项目
#计算机科学#A deep learning package for many-body potential energy representation and molecular dynamics
翻译 - 用于多体势能表示和分子动力学的深度学习包
#编辑器#pyiron - an integrated development environment (IDE) for computational materials science.
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gb...
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
LAMMPS inputs and data files
Collective variables library for molecular simulation and analysis programs
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Tool to build force field input files for molecular simulation
Phonon anharmonicity analysis from molecular dynamics
LAMMPS tutorials for both beginners and advanced users
Software Suite for Advanced General Ensemble Simulations
LAMMPS interface for phonon calculations using phonopy
a python package for the interfacial analysis of molecular simulations
A Python library and command line interface for automated free energy calculations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with so...